| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3037799
Max Phase: Preclinical
Molecular Formula: C20H30S
Molecular Weight: 302.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@H]2SC(=C1)/C=C(\C)CC/C=C(\C)CC[C@H]2C(C)C
Standard InChI: InChI=1S/C20H30S/c1-14(2)19-10-9-15(3)7-6-8-16(4)11-18-12-17(5)13-20(19)21-18/h7,11-14,19-20H,6,8-10H2,1-5H3/b15-7+,16-11+/t19-,20-/m0/s1
Standard InChI Key: CDCCHUJOQQLBNW-YVORUKNWSA-N
Associated Targets(non-human)
Hippocampus 432 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 302.53 | Molecular Weight (Monoisotopic): 302.2068 | AlogP: 6.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 1.76 |
References
| 1. Eterović VA, Del Valle-Rodriguez A, Pérez D, Carrasco M, Khanfar MA, El Sayed KA, Ferchmin PA.. (2013) Protective activity of (1S,2E,4R,6R,7E,11E)-2,7,11-cembratriene-4,6-diol analogues against diisopropylfluorophosphate neurotoxicity: preliminary structure-activity relationship and pharmacophore modeling., 21 (15): [PMID:23769165] [10.1016/j.bmc.2013.05.018] |
Source
Source(1):